ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate

C29H31F3N2O6 — CID 15940975

IUPACethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OC)c(OCCc2ccc(CC)cn2)c1)C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N2O6/c1-4-20-9-11-23(33-17-20)13-14-39-26-15-21(10-12-25(26)37-3)18-34(19-27(35)38-5-2)28(36)40-24-8-6-7-22(16-24)29(30,31)32/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3
InChIKeyJZKCFHQINNHUTI-UHFFFAOYSA-N
MW560.57 g/mol
LogP5.86
Rot. Bonds12

About ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate

ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate (PubChem CID 15940975) has the molecular formula C29H31F3N2O6 and a molecular weight of 560.57 g/mol. Its IUPAC name is ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate
PubChem CID15940975
Molecular FormulaC29H31F3N2O6
Molecular Weight560.57 g/mol
Exact Mass560.21
IUPAC Nameethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(OC)c(OCCc2ccc(CC)cn2)c1)C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N2O6/c1-4-20-9-11-23(33-17-20)13-14-39-26-15-21(10-12-25(26)37-3)18-34(19-27(35)38-5-2)28(36)40-24-8-6-7-22(16-24)29(30,31)32/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3
InChIKeyJZKCFHQINNHUTI-UHFFFAOYSA-N
XLogP5.86
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate with MolForge

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Related Compounds

ethyl 2-[(3-chlorophenoxy)carbonyl-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl]amino]acetate
CID 15941113
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate
CID 154533761
2-[3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]-2-methoxypropanoic acid
CID 19086927
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
phenyl N-[(3,4-dimethoxyphenyl)methyl]-N-prop-2-enylcarbamate
CID 3814252
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3849975
2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 58629732
ethyl 6-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carboxylate
CID 68860852
1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42700124
2-(3-ethylphenoxy)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 55314701
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9473964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate?
The IUPAC name of ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate (CID 15940975) is ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate is CCOC(=O)CN(Cc1ccc(OC)c(OCCc2ccc(CC)cn2)c1)C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate?
The InChIKey is JZKCFHQINNHUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O6/c1-4-20-9-11-23(33-17-20)13-14-39-26-15-21(10-12-25(26)37-3)18-34(19-27(35)38-5-2)28(36)40-24-8-6-7-22(16-24)29(30,31)32/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3.
What are the key properties of ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate?
ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate has a molecular weight of 560.57 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-(5-ethyl-2-pyridinyl)ethoxy]-4-methoxyphenyl]methyl-[3-(trifluoromethyl)phenoxy]carbonylamino]acetate is sourced from PubChem (CID 15940975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).